#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001544.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001544
loop_
_publ_author_name
'Parajó, Yolanda'
'Malina, Jaroslav'
'Meistermann, Isabelle'
'Clarkson, Guy J.'
'Pascu, Mirela'
'Rodger, Alison'
'Hannon, Michael J.'
'Lincoln, Per'
_publ_section_title
;
 Effect of bridging ligand structure on the thermal stability and DNA
 binding properties of iron(ii) triple helicates
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4868
_journal_page_last               4874
_journal_paper_doi               10.1039/b822039e
_journal_year                    2009
_chemical_formula_sum            'C85.25 H69.93 B4 F16 Fe2 N14.7 S3'
_chemical_formula_weight         1855.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.689(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.898(6)
_cell_length_b                   14.233(5)
_cell_length_c                   32.457(10)
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.672
_cell_measurement_theta_min      2.457
_cell_volume                     8482(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            28402
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.8036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3793
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10463
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+29.4487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                6182
_reflns_number_total             10463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822039e.txt
_cod_data_source_block           mir31
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C85.25 H69.93 B4 F16 Fe2 N14.70 S3'
_cod_database_code               7001544
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17467(3) 0.62406(4) 0.125867(17) 0.03321(16) Uani 1 1 d . . .
N101 N 0.15832(18) 0.5329(2) 0.07862(10) 0.0346(8) Uani 1 1 d . . .
C102 C 0.1502(2) 0.5488(3) 0.03717(12) 0.0393(10) Uani 1 1 d . . .
H10A H 0.1534 0.6117 0.0279 0.047 Uiso 1 1 calc R . .
C103 C 0.1375(3) 0.4781(3) 0.00717(14) 0.0505(12) Uani 1 1 d . . .
H10B H 0.1322 0.4926 -0.0220 0.061 Uiso 1 1 calc R . .
C104 C 0.1325(3) 0.3862(3) 0.01987(15) 0.0533(12) Uani 1 1 d . . .
H10C H 0.1242 0.3364 -0.0002 0.064 Uiso 1 1 calc R . .
C105 C 0.1399(3) 0.3686(3) 0.06252(15) 0.0484(11) Uani 1 1 d . . .
H10D H 0.1365 0.3061 0.0721 0.058 Uiso 1 1 calc R . .
C106 C 0.1522(2) 0.4420(3) 0.09118(13) 0.0370(9) Uani 1 1 d . . .
C107 C 0.1577(2) 0.4331(3) 0.13642(13) 0.0397(10) Uani 1 1 d . . .
H10E H 0.1558 0.3735 0.1493 0.048 Uiso 1 1 calc R . .
N108 N 0.16520(18) 0.5088(2) 0.15809(10) 0.0363(8) Uani 1 1 d . . .
C109 C 0.1670(2) 0.4989(3) 0.20242(12) 0.0374(10) Uani 1 1 d . . .
C110 C 0.1041(3) 0.4700(3) 0.21434(14) 0.0475(11) Uani 1 1 d . . .
H11A H 0.0604 0.4597 0.1933 0.057 Uiso 1 1 calc R . .
C111 C 0.1055(2) 0.4562(3) 0.25678(14) 0.0455(11) Uani 1 1 d . . .
H11B H 0.0629 0.4355 0.2648 0.055 Uiso 1 1 calc R . .
C112 C 0.1688(2) 0.4726(3) 0.28762(13) 0.0390(10) Uani 1 1 d . . .
C113 C 0.2315(2) 0.5018(3) 0.27598(13) 0.0404(10) Uani 1 1 d . . .
H11C H 0.2748 0.5134 0.2971 0.048 Uiso 1 1 calc R . .
C114 C 0.2306(2) 0.5140(3) 0.23337(13) 0.0406(10) Uani 1 1 d . . .
H11D H 0.2738 0.5328 0.2254 0.049 Uiso 1 1 calc R . .
S115 S 0.17379(7) 0.44683(8) 0.34198(3) 0.0454(3) Uani 1 1 d . . .
C116 C 0.0998(2) 0.5099(3) 0.35285(12) 0.0371(9) Uani 1 1 d . . .
C117 C 0.0667(2) 0.4730(3) 0.38341(13) 0.0386(10) Uani 1 1 d . . .
H11E H 0.0819 0.4138 0.3960 0.046 Uiso 1 1 calc R . .
C118 C 0.0118(2) 0.5221(3) 0.39550(13) 0.0381(10) Uani 1 1 d . . .
H11F H -0.0097 0.4970 0.4168 0.046 Uiso 1 1 calc R . .
C119 C -0.0122(2) 0.6074(3) 0.37687(12) 0.0322(9) Uani 1 1 d . . .
C120 C 0.0200(2) 0.6442(3) 0.34642(14) 0.0433(11) Uani 1 1 d . . .
H12A H 0.0039 0.7027 0.3335 0.052 Uiso 1 1 calc R . .
C121 C 0.0758(3) 0.5957(3) 0.33477(15) 0.0465(11) Uani 1 1 d . . .
H12B H 0.0980 0.6218 0.3140 0.056 Uiso 1 1 calc R . .
N122 N -0.07090(18) 0.6563(2) 0.38941(10) 0.0332(7) Uani 1 1 d . . .
C123 C -0.0545(2) 0.7292(3) 0.41343(13) 0.0408(10) Uani 1 1 d . . .
H12C H -0.0058 0.7515 0.4221 0.049 Uiso 1 1 calc R . .
C124 C -0.1142(2) 0.7755(3) 0.42647(13) 0.0390(10) Uani 1 1 d . . .
N125 N -0.17903(19) 0.7325(2) 0.41145(10) 0.0358(8) Uani 1 1 d . . .
C126 C -0.2364(3) 0.7681(3) 0.42325(13) 0.0440(11) Uani 1 1 d . . .
H12D H -0.2823 0.7381 0.4136 0.053 Uiso 1 1 calc R . .
C127 C -0.2327(3) 0.8467(3) 0.44878(15) 0.0516(12) Uani 1 1 d . . .
H12E H -0.2753 0.8699 0.4562 0.062 Uiso 1 1 calc R . .
C128 C -0.1677(3) 0.8903(3) 0.46318(16) 0.0586(14) Uani 1 1 d . . .
H12F H -0.1642 0.9443 0.4808 0.070 Uiso 1 1 calc R . .
C129 C -0.1061(3) 0.8550(3) 0.45191(16) 0.0575(13) Uani 1 1 d . . .
H12G H -0.0600 0.8845 0.4614 0.069 Uiso 1 1 calc R . .
N201 N 0.28157(19) 0.6085(2) 0.14011(10) 0.0361(8) Uani 1 1 d . . .
C202 C 0.3211(3) 0.5528(3) 0.12123(15) 0.0469(11) Uani 1 1 d . . .
H20A H 0.2968 0.5129 0.0989 0.056 Uiso 1 1 calc R . .
C203 C 0.3965(3) 0.5512(3) 0.13322(16) 0.0521(12) Uani 1 1 d . . .
H20B H 0.4234 0.5105 0.1194 0.062 Uiso 1 1 calc R . .
C204 C 0.4320(3) 0.6095(3) 0.16542(17) 0.0539(13) Uani 1 1 d . . .
H20C H 0.4837 0.6101 0.1736 0.065 Uiso 1 1 calc R . .
C205 C 0.3922(3) 0.6670(3) 0.18573(16) 0.0492(11) Uani 1 1 d . . .
H20D H 0.4158 0.7070 0.2082 0.059 Uiso 1 1 calc R . .
C206 C 0.3168(3) 0.6649(3) 0.17243(15) 0.0508(9) Uani 1 1 d . . .
C207 C 0.2681(3) 0.7200(3) 0.19116(15) 0.0522(9) Uani 1 1 d . . .
H20E H 0.2861 0.7618 0.2141 0.063 Uiso 1 1 calc R . .
N208 N 0.19966(19) 0.7098(2) 0.17537(10) 0.0346(8) Uani 1 1 d . . .
C209 C 0.1515(2) 0.7648(3) 0.19414(13) 0.0361(9) Uani 1 1 d . . .
C210 C 0.1341(3) 0.7374(3) 0.23138(15) 0.0508(9) Uani 1 1 d . . .
H21A H 0.1540 0.6812 0.2452 0.061 Uiso 1 1 calc R . .
C211 C 0.0878(3) 0.7922(3) 0.24849(15) 0.0522(9) Uani 1 1 d . . .
H21B H 0.0777 0.7744 0.2747 0.063 Uiso 1 1 calc R . .
C212 C 0.0560(2) 0.8719(3) 0.22827(13) 0.0399(10) Uani 1 1 d . . .
C213 C 0.0737(3) 0.8988(3) 0.19134(14) 0.0458(11) Uani 1 1 d . . .
H21C H 0.0531 0.9545 0.1773 0.055 Uiso 1 1 calc R . .
C214 C 0.1211(3) 0.8455(3) 0.17419(14) 0.0445(11) Uani 1 1 d . . .
H21D H 0.1328 0.8649 0.1486 0.053 Uiso 1 1 calc R . .
S215 S 0.0000 0.94787(11) 0.2500 0.0507(4) Uani 1 2 d S . .
N01 N 0.0912(4) 0.7079(4) -0.04444(18) 0.097(2) Uani 1 1 d . . .
C02 C 0.0498(4) 0.7659(5) -0.05308(18) 0.0661(15) Uani 1 1 d . . .
C03 C -0.0030(3) 0.8397(4) -0.06406(19) 0.0729(16) Uani 1 1 d . . .
H03A H -0.0383 0.8349 -0.0463 0.109 Uiso 1 1 calc R . .
H03B H -0.0285 0.8338 -0.0940 0.109 Uiso 1 1 calc R . .
H03C H 0.0216 0.9007 -0.0593 0.109 Uiso 1 1 calc R . .
B10 B 0.4094(7) 0.4074(9) 0.0369(4) 0.061(4) Uani 0.654(5) 1 d PD A 1
F11 F 0.4398(4) 0.4648(4) 0.0121(2) 0.092(2) Uani 0.654(5) 1 d PD A 1
F12 F 0.4071(3) 0.3179(4) 0.0190(2) 0.0709(15) Uani 0.654(5) 1 d PD A 1
F13 F 0.3404(6) 0.4390(9) 0.0379(4) 0.073(3) Uani 0.654(5) 1 d PD A 1
F14 F 0.4499(5) 0.4009(6) 0.0775(2) 0.111(3) Uani 0.654(5) 1 d PD A 1
B20 B 0.1023(5) 0.2264(6) 0.1995(3) 0.055(2) Uani 0.654(5) 1 d PD A 1
F21 F 0.1694(4) 0.2698(5) 0.2143(2) 0.0639(18) Uani 0.654(5) 1 d PD A 1
F22 F 0.0755(7) 0.2511(9) 0.1573(3) 0.069(4) Uani 0.654(5) 1 d PD A 1
F23 F 0.1102(5) 0.1290(6) 0.2016(4) 0.089(4) Uani 0.654(5) 1 d PD A 1
F24 F 0.0533(3) 0.2535(4) 0.22285(16) 0.0775(16) Uani 0.654(5) 1 d PD A 1
C401 C 0.3113(5) 0.2717(6) 0.1136(3) 0.100(3) Uiso 0.654(5) 1 d PG A 1
H40A H 0.3454 0.3218 0.1198 0.120 Uiso 0.654(5) 1 calc PR A 1
C402 C 0.2971(4) 0.2285(6) 0.0741(2) 0.100(3) Uiso 0.654(5) 1 d PG A 1
H40B H 0.3216 0.2490 0.0533 0.120 Uiso 0.654(5) 1 calc PR A 1
C403 C 0.2472(5) 0.1552(6) 0.0651(2) 0.102(4) Uiso 0.654(5) 1 d PG A 1
H40C H 0.2375 0.1257 0.0381 0.122 Uiso 0.654(5) 1 calc PR A 1
C404 C 0.2114(4) 0.1253(5) 0.0955(3) 0.124(5) Uiso 0.654(5) 1 d PG A 1
H40D H 0.1772 0.0752 0.0893 0.149 Uiso 0.654(5) 1 calc PR A 1
C405 C 0.2255(4) 0.1685(6) 0.1350(2) 0.105(4) Uiso 0.654(5) 1 d PG A 1
H40E H 0.2011 0.1480 0.1558 0.126 Uiso 0.654(5) 1 calc PR A 1
C406 C 0.2755(5) 0.2417(6) 0.1441(2) 0.113(4) Uiso 0.654(5) 1 d PG A 1
H40F H 0.2851 0.2713 0.1711 0.135 Uiso 0.654(5) 1 calc PR A 1
B10A B 0.3808(11) 0.3807(12) 0.0315(6) 0.061(8) Uani 0.346(5) 1 d PD A 2
F11A F 0.3866(6) 0.2945(7) 0.0503(4) 0.098(4) Uani 0.346(5) 1 d PD A 2
F12A F 0.3751(8) 0.3548(11) -0.0104(4) 0.126(5) Uani 0.346(5) 1 d PD A 2
F13A F 0.3170(11) 0.424(2) 0.0319(10) 0.100(10) Uani 0.346(5) 1 d PD A 2
F14A F 0.4405(9) 0.4350(15) 0.0476(9) 0.167(14) Uani 0.346(5) 1 d PD A 2
B20A B 0.1237(8) 0.1886(11) 0.1799(5) 0.056(5) Uani 0.346(5) 1 d PD A 2
F21A F 0.0704(12) 0.2508(18) 0.1623(8) 0.105(11) Uani 0.346(5) 1 d PD A 2
F22A F 0.1878(9) 0.2323(13) 0.1974(7) 0.158(10) Uani 0.346(5) 1 d PD A 2
F23A F 0.1285(9) 0.1191(12) 0.1521(5) 0.170(8) Uani 0.346(5) 1 d PD A 2
F24A F 0.1081(16) 0.1399(19) 0.2128(7) 0.126(11) Uani 0.346(5) 1 d PD A 2
N501 N 0.3129(8) 0.3137(10) 0.1415(5) 0.070(4) Uiso 0.346(5) 1 d P A 2
C502 C 0.2935(13) 0.2540(17) 0.1174(7) 0.086(6) Uiso 0.346(5) 1 d P A 2
C503 C 0.2751(12) 0.1853(15) 0.0860(6) 0.085(6) Uiso 0.346(5) 1 d P A 2
H50A H 0.2462 0.1361 0.0954 0.127 Uiso 0.346(5) 1 calc PR A 2
H50B H 0.3196 0.1576 0.0807 0.127 Uiso 0.346(5) 1 calc PR A 2
H50C H 0.2466 0.2138 0.0598 0.127 Uiso 0.346(5) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N122 Fe1 N125 81.16(14) 2 2 ?
N122 Fe1 N201 172.74(14) 2 . ?
N125 Fe1 N201 92.42(14) 2 . ?
N122 Fe1 N101 89.67(14) 2 . ?
N125 Fe1 N101 93.36(14) 2 . ?
N201 Fe1 N101 94.09(14) . . ?
N122 Fe1 N108 96.78(14) 2 . ?
N125 Fe1 N108 174.30(14) 2 . ?
N201 Fe1 N108 89.93(14) . . ?
N101 Fe1 N108 81.29(14) . . ?
N122 Fe1 N208 95.33(14) 2 . ?
N125 Fe1 N208 88.83(13) 2 . ?
N201 Fe1 N208 81.09(14) . . ?
N101 Fe1 N208 174.80(14) . . ?
N108 Fe1 N208 96.67(14) . . ?
C102 N101 C106 117.5(3) . . ?
C102 N101 Fe1 129.0(3) . . ?
C106 N101 Fe1 113.4(3) . . ?
N101 C102 C103 123.0(4) . . ?
N101 C102 H10A 118.5 . . ?
C103 C102 H10A 118.5 . . ?
C102 C103 C104 119.5(4) . . ?
C102 C103 H10B 120.2 . . ?
C104 C103 H10B 120.2 . . ?
C105 C104 C103 118.2(4) . . ?
C105 C104 H10C 120.9 . . ?
C103 C104 H10C 120.9 . . ?
C104 C105 C106 120.0(4) . . ?
C104 C105 H10D 120.0 . . ?
C106 C105 H10D 120.0 . . ?
N101 C106 C105 121.7(4) . . ?
N101 C106 C107 113.1(4) . . ?
C105 C106 C107 125.1(4) . . ?
N108 C107 C106 117.1(4) . . ?
N108 C107 H10E 121.4 . . ?
C106 C107 H10E 121.4 . . ?
C107 N108 C109 116.3(3) . . ?
C107 N108 Fe1 114.9(3) . . ?
C109 N108 Fe1 128.8(3) . . ?
C114 C109 C110 119.6(4) . . ?
C114 C109 N108 121.3(4) . . ?
C110 C109 N108 119.1(4) . . ?
C111 C110 C109 120.0(4) . . ?
C111 C110 H11A 120.0 . . ?
C109 C110 H11A 120.0 . . ?
C110 C111 C112 120.3(4) . . ?
C110 C111 H11B 119.9 . . ?
C112 C111 H11B 119.9 . . ?
C111 C112 C113 120.0(4) . . ?
C111 C112 S115 120.9(3) . . ?
C113 C112 S115 118.8(3) . . ?
C112 C113 C114 119.9(4) . . ?
C112 C113 H11C 120.1 . . ?
C114 C113 H11C 120.1 . . ?
C109 C114 C113 120.3(4) . . ?
C109 C114 H11D 119.9 . . ?
C113 C114 H11D 119.9 . . ?
C116 S115 C112 103.58(19) . . ?
C121 C116 C117 118.5(4) . . ?
C121 C116 S115 124.0(3) . . ?
C117 C116 S115 117.4(3) . . ?
C118 C117 C116 120.3(4) . . ?
C118 C117 H11E 119.8 . . ?
C116 C117 H11E 119.8 . . ?
C117 C118 C119 120.6(4) . . ?
C117 C118 H11F 119.7 . . ?
C119 C118 H11F 119.7 . . ?
C120 C119 C118 119.5(4) . . ?
C120 C119 N122 121.0(3) . . ?
C118 C119 N122 119.5(4) . . ?
C119 C120 C121 119.9(4) . . ?
C119 C120 H12A 120.0 . . ?
C121 C120 H12A 120.0 . . ?
C116 C121 C120 121.2(4) . . ?
C116 C121 H12B 119.4 . . ?
C120 C121 H12B 119.4 . . ?
C123 N122 C119 117.8(4) . . ?
C123 N122 Fe1 115.1(3) . 2 ?
C119 N122 Fe1 127.1(2) . 2 ?
N122 C123 C124 116.6(4) . . ?
N122 C123 H12C 121.7 . . ?
C124 C123 H12C 121.7 . . ?
N125 C124 C129 123.1(4) . . ?
N125 C124 C123 112.9(4) . . ?
C129 C124 C123 124.1(4) . . ?
C126 N125 C124 116.9(4) . . ?
C126 N125 Fe1 128.9(3) . 2 ?
C124 N125 Fe1 114.1(3) . 2 ?
N125 C126 C127 123.4(5) . . ?
N125 C126 H12D 118.3 . . ?
C127 C126 H12D 118.3 . . ?
C128 C127 C126 119.3(5) . . ?
C128 C127 H12E 120.4 . . ?
C126 C127 H12E 120.4 . . ?
C127 C128 C129 119.3(4) . . ?
C127 C128 H12F 120.4 . . ?
C129 C128 H12F 120.4 . . ?
C124 C129 C128 118.0(5) . . ?
C124 C129 H12G 121.0 . . ?
C128 C129 H12G 121.0 . . ?
C202 N201 C206 118.6(4) . . ?
C202 N201 Fe1 127.7(3) . . ?
C206 N201 Fe1 113.6(3) . . ?
N201 C202 C203 122.1(4) . . ?
N201 C202 H20A 119.0 . . ?
C203 C202 H20A 119.0 . . ?
C204 C203 C202 119.2(5) . . ?
C204 C203 H20B 120.4 . . ?
C202 C203 H20B 120.4 . . ?
C203 C204 C205 119.8(4) . . ?
C203 C204 H20C 120.1 . . ?
C205 C204 H20C 120.1 . . ?
C204 C205 C206 118.3(5) . . ?
C204 C205 H20D 120.8 . . ?
C206 C205 H20D 120.8 . . ?
N201 C206 C205 122.0(4) . . ?
N201 C206 C207 113.5(5) . . ?
C205 C206 C207 124.4(5) . . ?
N208 C207 C206 116.9(5) . . ?
N208 C207 H20E 121.6 . . ?
C206 C207 H20E 121.6 . . ?
C207 N208 C209 116.6(4) . . ?
C207 N208 Fe1 114.7(3) . . ?
C209 N208 Fe1 128.6(3) . . ?
C214 C209 C210 119.2(4) . . ?
C214 C209 N208 119.3(4) . . ?
C210 C209 N208 121.5(4) . . ?
C209 C210 C211 119.8(4) . . ?
C209 C210 H21A 120.1 . . ?
C211 C210 H21A 120.1 . . ?
C212 C211 C210 121.3(4) . . ?
C212 C211 H21B 119.3 . . ?
C210 C211 H21B 119.3 . . ?
C213 C212 C211 118.5(4) . . ?
C213 C212 S215 118.0(3) . . ?
C211 C212 S215 123.2(3) . . ?
C212 C213 C214 120.8(4) . . ?
C212 C213 H21C 119.6 . . ?
C214 C213 H21C 119.6 . . ?
C209 C214 C213 120.3(4) . . ?
C209 C214 H21D 119.9 . . ?
C213 C214 H21D 119.9 . . ?
C212 S215 C212 104.8(3) 2 . ?
N01 C02 C03 179.9(9) . . ?
C02 C03 H03A 109.5 . . ?
C02 C03 H03B 109.5 . . ?
H03A C03 H03B 109.5 . . ?
C02 C03 H03C 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
F14 B10 F11 113.1(11) . . ?
F14 B10 F13 108.4(11) . . ?
F11 B10 F13 110.4(10) . . ?
F14 B10 F12 107.2(9) . . ?
F11 B10 F12 106.0(9) . . ?
F13 B10 F12 111.6(11) . . ?
F24 B20 F21 111.2(7) . . ?
F24 B20 F22 109.6(9) . . ?
F21 B20 F22 108.4(9) . . ?
F24 B20 F23 109.2(8) . . ?
F21 B20 F23 110.3(9) . . ?
F22 B20 F23 108.1(10) . . ?
C402 C401 C406 120.0 . . ?
C402 C401 H40A 120.0 . . ?
C406 C401 H40A 120.0 . . ?
C403 C402 C401 120.0 . . ?
C403 C402 H40B 120.0 . . ?
C401 C402 H40B 120.0 . . ?
C402 C403 C404 120.0 . . ?
C402 C403 H40C 120.0 . . ?
C404 C403 H40C 120.0 . . ?
C405 C404 C403 120.0 . . ?
C405 C404 H40D 120.0 . . ?
C403 C404 H40D 120.0 . . ?
C404 C405 C406 120.0 . . ?
C404 C405 H40E 120.0 . . ?
C406 C405 H40E 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H40F 120.0 . . ?
C401 C406 H40F 120.0 . . ?
F13A B10A F11A 112.6(19) . . ?
F13A B10A F14A 113.1(19) . . ?
F11A B10A F14A 111.4(19) . . ?
F13A B10A F12A 105.5(18) . . ?
F11A B10A F12A 100.4(14) . . ?
F14A B10A F12A 113(2) . . ?
F23A B20A F21A 110.8(16) . . ?
F23A B20A F22A 114.6(17) . . ?
F21A B20A F22A 112.0(16) . . ?
F23A B20A F24A 102.2(16) . . ?
F21A B20A F24A 113(2) . . ?
F22A B20A F24A 104.0(17) . . ?
N501 C502 C503 174(2) . . ?
C502 C503 H50A 109.5 . . ?
C502 C503 H50B 109.5 . . ?
H50A C503 H50B 109.5 . . ?
C502 C503 H50C 109.5 . . ?
H50A C503 H50C 109.5 . . ?
H50B C503 H50C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N122 1.960(3) 2 ?
Fe1 N125 1.975(3) 2 ?
Fe1 N201 1.975(4) . ?
Fe1 N101 1.977(3) . ?
Fe1 N108 1.977(3) . ?
Fe1 N208 1.984(3) . ?
N101 C102 1.337(5) . ?
N101 C106 1.370(5) . ?
C102 C103 1.382(6) . ?
C102 H10A 0.9500 . ?
C103 C104 1.382(7) . ?
C103 H10B 0.9500 . ?
C104 C105 1.381(6) . ?
C104 H10C 0.9500 . ?
C105 C106 1.381(6) . ?
C105 H10D 0.9500 . ?
C106 C107 1.452(6) . ?
C107 N108 1.276(5) . ?
C107 H10E 0.9500 . ?
N108 C109 1.438(5) . ?
C109 C114 1.390(6) . ?
C109 C110 1.395(6) . ?
C110 C111 1.385(6) . ?
C110 H11A 0.9500 . ?
C111 C112 1.386(6) . ?
C111 H11B 0.9500 . ?
C112 C113 1.389(6) . ?
C112 S115 1.783(4) . ?
C113 C114 1.390(6) . ?
C113 H11C 0.9500 . ?
C114 H11D 0.9500 . ?
S115 C116 1.766(4) . ?
C116 C121 1.383(6) . ?
C116 C117 1.395(6) . ?
C117 C118 1.382(6) . ?
C117 H11E 0.9500 . ?
C118 C119 1.385(5) . ?
C118 H11F 0.9500 . ?
C119 C120 1.380(6) . ?
C119 N122 1.448(5) . ?
C120 C121 1.386(6) . ?
C120 H12A 0.9500 . ?
C121 H12B 0.9500 . ?
N122 C123 1.291(5) . ?
N122 Fe1 1.960(3) 2 ?
C123 C124 1.453(6) . ?
C123 H12C 0.9500 . ?
C124 N125 1.354(5) . ?
C124 C129 1.388(6) . ?
N125 C126 1.334(5) . ?
N125 Fe1 1.975(3) 2 ?
C126 C127 1.384(6) . ?
C126 H12D 0.9500 . ?
C127 C128 1.358(7) . ?
C127 H12E 0.9500 . ?
C128 C129 1.393(7) . ?
C128 H12F 0.9500 . ?
C129 H12G 0.9500 . ?
N201 C202 1.334(5) . ?
N201 C206 1.363(6) . ?
C202 C203 1.386(6) . ?
C202 H20A 0.9500 . ?
C203 C204 1.378(7) . ?
C203 H20B 0.9500 . ?
C204 C205 1.380(7) . ?
C204 H20C 0.9500 . ?
C205 C206 1.388(7) . ?
C205 H20D 0.9500 . ?
C206 C207 1.448(7) . ?
C207 N208 1.282(6) . ?
C207 H20E 0.9500 . ?
N208 C209 1.440(5) . ?
C209 C214 1.376(6) . ?
C209 C210 1.381(6) . ?
C210 C211 1.383(6) . ?
C210 H21A 0.9500 . ?
C211 C212 1.376(6) . ?
C211 H21B 0.9500 . ?
C212 C213 1.372(6) . ?
C212 S215 1.772(4) . ?
C213 C214 1.388(6) . ?
C213 H21C 0.9500 . ?
C214 H21D 0.9500 . ?
S215 C212 1.772(4) 2 ?
N01 C02 1.126(7) . ?
C02 C03 1.435(9) . ?
C03 H03A 0.9800 . ?
C03 H03B 0.9800 . ?
C03 H03C 0.9800 . ?
B10 F14 1.360(13) . ?
B10 F11 1.365(13) . ?
B10 F13 1.387(13) . ?
B10 F12 1.397(13) . ?
B20 F24 1.382(11) . ?
B20 F21 1.390(10) . ?
B20 F22 1.391(12) . ?
B20 F23 1.393(12) . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C401 H40A 0.9500 . ?
C402 C403 1.3900 . ?
C402 H40B 0.9500 . ?
C403 C404 1.3900 . ?
C403 H40C 0.9500 . ?
C404 C405 1.3900 . ?
C404 H40D 0.9500 . ?
C405 C406 1.3900 . ?
C405 H40E 0.9500 . ?
C406 H40F 0.9500 . ?
B10A F13A 1.357(17) . ?
B10A F11A 1.365(16) . ?
B10A F14A 1.367(17) . ?
B10A F12A 1.386(17) . ?
B20A F23A 1.356(16) . ?
B20A F21A 1.361(16) . ?
B20A F22A 1.361(15) . ?
B20A F24A 1.363(17) . ?
N501 C502 1.15(2) . ?
C502 C503 1.40(3) . ?
C503 H50A 0.9800 . ?
C503 H50B 0.9800 . ?
C503 H50C 0.9800 . ?
